Browsing by Subject Melanine
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /cyc/ox1 z_cyc_17_23_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6486584; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_23_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6228477; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_23_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6369853; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_23_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.613723; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_23_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6149889; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_32_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6308529; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_32_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6310529; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_32_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6119046; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_32_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6178671; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6694322; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6596993; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6756445; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6644864; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6843969; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6960003; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6613782; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6826783; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6705686; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_71_1_x01-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6749513; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_71_1_x01-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.662371; Eh |